GENERAL INFO

Title: /108 108_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476341
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H26BN2O6
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1552.37379504 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4513 -3.4168 -2.1992 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0075 -205.2240 -179.1807 3.9154 -3.9198 -1.3240

JOB |

Energies

Energy Value Units
SCF Done: -1552.37379504 Eh
Zero-point correction 0.480684 Eh
Thermal correction to Energy 0.513747 Eh
Thermal correction to Enthalpy 0.514691 Eh
Thermal correction to Gibbs Free Energy 0.413109 Eh
Sum of electronic and zero-point Energies -1551.893111 Eh
Sum of electronic and thermal Energies -1551.860048 Eh
Sum of electronic and thermal Enthalpies -1551.859104 Eh
Sum of electronic and thermal Free Energies -1551.960686 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4513 -3.4168 -2.1992 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0075 -205.2240 -179.1807 3.9154 -3.9198 -1.3240

JOB |

Energies

Energy Value Units
SCF Done: -1554.06722419 Eh

Energy Value Units
HF -1554.0672242 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5643 -3.4436 -2.3420 4.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8944 -207.3781 -180.8205 3.4765 -3.0998 -1.5918

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